2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide

C30H35BrClN3O4S — CID 133145880

IUPAC2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC(C)(C)C)c2ccc(Cl)cc2C)cc1
InChIInChI=1S/C30H35BrClN3O4S/c1-20-10-13-26(14-11-20)40(38,39)35(27-15-12-25(32)16-21(27)2)19-28(36)34(18-23-8-7-9-24(31)17-23)22(3)29(37)33-30(4,5)6/h7-17,22H,18-19H2,1-6H3,(H,33,37)
InChIKeyGSRLOZIAVGIDDM-UHFFFAOYSA-N
MW649.05 g/mol
LogP6.25
Rot. Bonds9

About 2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide

2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide (PubChem CID 133145880) has the molecular formula C30H35BrClN3O4S and a molecular weight of 649.05 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
PubChem CID133145880
Molecular FormulaC30H35BrClN3O4S
Molecular Weight649.05 g/mol
Exact Mass647.12
IUPAC Name2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC(C)(C)C)c2ccc(Cl)cc2C)cc1
InChIInChI=1S/C30H35BrClN3O4S/c1-20-10-13-26(14-11-20)40(38,39)35(27-15-12-25(32)16-21(27)2)19-28(36)34(18-23-8-7-9-24(31)17-23)22(3)29(37)33-30(4,5)6/h7-17,22H,18-19H2,1-6H3,(H,33,37)
InChIKeyGSRLOZIAVGIDDM-UHFFFAOYSA-N
XLogP6.25
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.05
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133145864
(2R)-2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125082462
(2R)-2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125084958
(2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 100567280
(2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125107390
(2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125112337
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133153733
(2R)-N-tert-butyl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125091603
2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175030
(2R)-N-tert-butyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125103646
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-benzylamino]-N-tert-butylpropanamide
CID 132739886
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125091536

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide (CID 133145880) is 2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC(C)(C)C)c2ccc(Cl)cc2C)cc1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?
The InChIKey is GSRLOZIAVGIDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrClN3O4S/c1-20-10-13-26(14-11-20)40(38,39)35(27-15-12-25(32)16-21(27)2)19-28(36)34(18-23-8-7-9-24(31)17-23)22(3)29(37)33-30(4,5)6/h7-17,22H,18-19H2,1-6H3,(H,33,37).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?
2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide has a molecular weight of 649.05 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 133145880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).